{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Hu Y"],"funding":["Sichuan University of Science and Engineering","the NSAF Joint Found Jointly set up by the National Natural Science Foundation of China and the Chinese Academy of Engineering Physics","the National Natural Science Foundation of China"],"pagination":["E552"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC5951436"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["11(4)"],"pubmed_abstract":["Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga₅B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, mole"],"journal":["Materials (Basel, Switzerland)"],"pubmed_title":["Geometrical Structures and Electronic Properties of Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters."],"pmcid":["PMC5951436"],"funding_grant_id":["11647030, 11174201, and 11572160","TZ2016001","2015RC44, 2014PY15 and 2013RC10","2014DZ10","2012A0201007 and 2013B0101002","U1430117 and U1230201","2016-LSD-Z-06"],"pubmed_authors":["Yao Y","Hu Y","Ji G","Xu W","Yuan J"],"additional_accession":[]},"is_claimable":false,"name":"Geometrical Structures and Electronic Properties of Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters.","description":"Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga₅B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, mole","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018 Apr","modification":"2026-05-06T20:15:50.083Z","creation":"2019-03-26T23:37:28Z"},"accession":"S-EPMC5951436","cross_references":{"pubmed":["29617277"],"doi":["10.3390/ma11040552"]}}